N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine

C27H27F2N3O — CID 123925346

About N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine

N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine (PubChem CID 123925346) has the molecular formula C27H27F2N3O and a molecular weight of 447.53 g/mol. Its IUPAC name is N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine
• PubChem CID: 123925346
• Molecular Formula: C27H27F2N3O
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.21
• IUPAC Name: N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine
• SMILES: C=C/C(=N\C(C)(C)C)c1cc(-c2ccc(F)c(F)c2)cc(OC)c1/N=C(\C)c1cccnc1
• InChI: InChI=1S/C27H27F2N3O/c1-7-24(32-27(3,4)5)21-13-20(18-10-11-22(28)23(29)14-18)15-25(33-6)26(21)31-17(2)19-9-8-12-30-16-19/h7-16H,1H2,2-6H3/b31-17+,32-24+
• InChIKey: FQMNANNXMSZPTK-UENIGHDFSA-N
• XLogP: 6.95
• TPSA: 46.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine?

The IUPAC name of N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine (CID 123925346) is N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine.

What is the SMILES notation for N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine?

The canonical SMILES for N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine is C=C/C(=N\C(C)(C)C)c1cc(-c2ccc(F)c(F)c2)cc(OC)c1/N=C(\C)c1cccnc1.

What is the InChIKey of N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine?

The InChIKey is FQMNANNXMSZPTK-UENIGHDFSA-N. The full InChI is InChI=1S/C27H27F2N3O/c1-7-24(32-27(3,4)5)21-13-20(18-10-11-22(28)23(29)14-18)15-25(33-6)26(21)31-17(2)19-9-8-12-30-16-19/h7-16H,1H2,2-6H3/b31-17+,32-24+.

What are the key properties of N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine?

N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine has a molecular weight of 447.53 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 123925346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).